>compound Homoorientin_Homoorientin
#instrument UPLC Q-Tof Premier, Waters
>formula C21H20O11
#smiles OCC(C(O)4)OC(C(O)C(O)4)c(c(O)1)c(O)c(C(=O)3)c(OC(=C3)c(c2)cc(O)c(O)c2)c1
#RECORD LC-ESI-QTOF_train_data/PR100246.txt;LC-ESI-QTOF_train_data/PR100668.txt
>charge 1
>ionization [M+H]+
>parentmass 449.10836

>collision 5-60
165.0206 527.2
299.0578 1805.0
325.0733 384.1
329.0685 1177.0
339.0889 297.0
353.0686 632.8
383.0782 348.4
395.0799 328.9
413.0903 298.5
431.1002 351.6
449.1084 735.5

>collision 5-60
133.0302 762.7
163.0047 179.5
175.0408 160.0
284.035 315.7
285.0431 600.7
297.0429 1008.0
298.051 759.5
299.0592 620.9
311.0582 275.0
327.053 2487.0
339.0535 328.0
357.0641 1954.0
429.0859 271.4
447.0928 2363.0

